Related papers: Towards "on-demand" van der Waals epitaxy with an …
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of…
The key to achieving high-quality van der Waals heterostructure devices made from various two-dimensional (2D) materials lies in the control over clean and flexible interfaces. However, existing transfer methods based on different mediators…
Conventional vapor deposition or epitaxial growth of two-dimensional (2D) materials and heterostructures is conducted in a large chamber in which masses transport from the source to the substrate. Here we report a chamber-free, on-chip…
Epithelial tissues dynamically reshape through local mechanical interactions among cells, a process well captured by vertex models. Yet their many tunable parameters make inference and optimization challenging, motivating computational…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
In theories with topological sectors, such as lattice QCD and four-dimensional SU(N) gauge theories with periodic boundary conditions, conventional update algorithms suffer from topological freezing due to large action barriers separating…
In high-dimensional magnetic resonance imaging applications, time-consuming, sequential acquisition of data samples in the spatial frequency domain ($k$-space) can often be accelerated by accounting for dependencies along imaging dimensions…
Heterostructures of two-dimensional (2D) van der Waals (vdW) magnets and topological insulators (TI) are of substantial interest as candidate materials for efficient spin-torque switching, quantum anomalous Hall effect, and chiral spin…
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path…
Advancing the chemical synthesis of crystals is important for both fundamental research and practical applications of quantum materials. While established bulk-phase and thin-film growth methods have enabled enormous progress, synthesizing…
Incommensurate heterostructures of two-dimensional (2D) materials, despite their attractive electronic behaviour, are challenging to simulate because of the absence of translation symmetry. Experimental investigations of these structures…
The chemical exfoliation of non-van der Waals (vdW) materials to ultrathin nanosheets remains a formidable challenge. This difficulty arises from the strong preference of these materials to engage in three-dimensional chemical bonding,…
Note: The final version of this article was published in Computers and Geosciences, Volume 206, January 2026, 106038. DOI: 10.1016/j.cageo.2025.106038. Readers should refer to the published version for the most up-to-date content.…
The optical and electronic properties of van der Waals (vdW) heterostructures depend strongly on the atomic stacking order of the constituent layers. This is exemplified by periodic variation of the local atomic registry, known as moire…
In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…
Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…
Van der Waals heterostructures (vdWH) are made of different two-dimensional (2D) layers stacked on top of each other, forming a single material with unique properties that differ from those of the individual 2D constituent layers, and that…
Designing frictional interfaces to exhibit prescribed macroscopic behavior is a challenging inverse problem, made difficult by the non-uniqueness of solutions and the computational cost of contact simulations. Traditional approaches rely on…
We previously introduced a conformational sampling method, a multi-dimensional virtual-system coupled molecular dynamics (mD-VcMD), to enhance conformational sampling of a biomolecular system by computer simulations. Here, we present a new…